2-Thiosalicylic acid (Predicted)

Basic Info

FADB-China IDP1198
Molecular Name2-Thiosalicylic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5763
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5946
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccccc1S
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9109
Human Intestinal AbsorptionHIA+0.9322
Caco-2 PermeabilityCaco2+0.7583
P-glycoprotein SubstrateNon-substrate0.8290
P-glycoprotein InhibitorNon-inhibitor0.9804
Non-inhibitor0.9851
Renal Organic Cation TransporterNon-inhibitor0.9185
Distribution
Subcellular localizationMitochondria0.7326
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7379
CYP450 2D6 SubstrateNon-substrate0.8983
CYP450 3A4 SubstrateNon-substrate0.8230
CYP450 1A2 InhibitorNon-inhibitor0.8402
CYP450 2C9 InhibitorNon-inhibitor0.7233
CYP450 2D6 InhibitorNon-inhibitor0.9341
CYP450 2C19 InhibitorNon-inhibitor0.9060
CYP450 3A4 InhibitorNon-inhibitor0.9454
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8126
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9924
Non-inhibitor0.9575
AMES ToxicityNon AMES toxic0.9300
CarcinogensNon-carcinogens0.7051
Fish ToxicityHigh FHMT0.8852
Tetrahymena Pyriformis ToxicityLow TPT0.5188
Honey Bee ToxicityHigh HBT0.7076
BiodegradationNot ready biodegradable0.7124
Acute Oral ToxicityIII0.6184
Carcinogenicity (Three-class)Non-required0.7797

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1000LogS
Caco-2 Permeability1.4737LogPapp, cm/s
Rat Acute Toxicity2.5325LD50, mol/kg
Fish Toxicity2.4980pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2880pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link